21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,8,10,12,15,17,19-nonaene

C22H18O — CID 67382723

IUPAC21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,8,10,12,15,17,19-nonaene
SMILESCC1(C)C2=C(c3ccccc3C3OC=CC=C23)c2ccccc21
InChIInChI=1S/C22H18O/c1-22(2)18-12-6-5-10-16(18)19-14-8-3-4-9-15(14)21-17(20(19)22)11-7-13-23-21/h3-13,21H,1-2H3
InChIKeyDRDKIVWBVKFHIZ-UHFFFAOYSA-N
MW298.38 g/mol
LogP5.30
Rot. Bonds

About 21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,8,10,12,15,17,19-nonaene

21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,8,10,12,15,17,19-nonaene (PubChem CID 67382723) has the molecular formula C22H18O and a molecular weight of 298.38 g/mol. Its IUPAC name is 21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,8,10,12,15,17,19-nonaene.

Molecular Properties

Compound Name21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,8,10,12,15,17,19-nonaene
PubChem CID67382723
Molecular FormulaC22H18O
Molecular Weight298.38 g/mol
Exact Mass298.14
IUPAC Name21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,8,10,12,15,17,19-nonaene
SMILESCC1(C)C2=C(c3ccccc3C3OC=CC=C23)c2ccccc21
InChIInChI=1S/C22H18O/c1-22(2)18-12-6-5-10-16(18)19-14-8-3-4-9-15(14)21-17(20(19)22)11-7-13-23-21/h3-13,21H,1-2H3
InChIKeyDRDKIVWBVKFHIZ-UHFFFAOYSA-N
XLogP5.30
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.38
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,8,10,12,15,17,19-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,8,10,12,15,17,19-nonaene?
The IUPAC name of 21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,8,10,12,15,17,19-nonaene (CID 67382723) is 21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,8,10,12,15,17,19-nonaene.
What is the SMILES notation for 21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,8,10,12,15,17,19-nonaene?
The canonical SMILES for 21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,8,10,12,15,17,19-nonaene is CC1(C)C2=C(c3ccccc3C3OC=CC=C23)c2ccccc21.
What is the InChIKey of 21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,8,10,12,15,17,19-nonaene?
The InChIKey is DRDKIVWBVKFHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O/c1-22(2)18-12-6-5-10-16(18)19-14-8-3-4-9-15(14)21-17(20(19)22)11-7-13-23-21/h3-13,21H,1-2H3.
What are the key properties of 21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,8,10,12,15,17,19-nonaene?
21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,8,10,12,15,17,19-nonaene has a molecular weight of 298.38 g/mol, XLogP of 5.30, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,8,10,12,15,17,19-nonaene is sourced from PubChem (CID 67382723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).